(1. 中南大學(xué) 化學(xué)化工學(xué)院，長(zhǎng)沙 410083；
2. 中南大學(xué) 材料科學(xué)與工程學(xué)院，長(zhǎng)沙 410083)
摘 要: 依據(jù)特征晶體理論(CC)確定Pt-Ru合金系中的特征原子序列和特征晶體序列的電子結(jié)構(gòu)、勢(shì)能、原子體積、晶格常數(shù)和結(jié)合能等，研究合金催化劑的穩(wěn)定性、催化性能及成分配比；計(jì)算Pt-Ru有序合金中Pt和Ru配比分別為3׃1、1׃1和1׃3的合金的勢(shì)能和晶格常數(shù)，并分析組元Pt的組態(tài)變化；計(jì)算Pt-Ru無(wú)序合金的平均性質(zhì)和組元Pt的電子結(jié)構(gòu)。研究結(jié)果表明：隨著Ru含量的增加，勢(shì)能降低，合金穩(wěn)定性增強(qiáng)，晶格常數(shù)隨之減小，組元Pt的d空穴增加，提高了催化活性；合金中Pt與Ru的最佳原子個(gè)數(shù)之比約為1׃1。
關(guān)鍵字: Pt-Ru合金；電子結(jié)構(gòu)；催化性能
Pt-Ru alloy system
（1. School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China;
2. School of Materials Science and Engineering, Central South University, Changsha 410083, China）
Abstract:Using the characteristic crystal theory(CC), the electronic structures, potential energies, atomic volumes, lattice constants and cohesive energies of characteristic atom sequences and characteristic crystal sequences of Pt-Ru alloy were determined. The stability，catalytic performance and ratio of composition of alloy catalyst were discussed. The potential energies and lattice constants of Pt-Ru ordered alloys in which the atomic ratios of Pt to Ru are 3׃1, 1׃1 and 1׃3, respectively, were calculated. The configuration of component Pt was analyzed. The average properties of Pt-Ru disordered alloys and electronic structures of Pt-component were calculated. The results show that when the content of Ru increases, the potential energy decreases, the stability increases, the lattice constant decreases and the d-orbital vacancy is enlarged, which is advantageous to reaction. The most proper atomic ratio of composition of alloy as catalyst is 1׃1.
Key words: Pt-Ru alloy; electronic structure; catalytic performance
